2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid

C18H18ClFN2O6S — CID 67865050

IUPAC2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(F)Oc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClFN2O6S/c19-13-3-7-15(8-4-13)29(26,27)22-10-9-12-1-5-14(6-2-12)28-17(20)18(25)21-11-16(23)24/h1-8,17,22H,9-11H2,(H,21,25)(H,23,24)
InChIKeyPKLRLEHMPXTESE-UHFFFAOYSA-N
MW444.87 g/mol
LogP1.74
Rot. Bonds10

About 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid

2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid (PubChem CID 67865050) has the molecular formula C18H18ClFN2O6S and a molecular weight of 444.87 g/mol. Its IUPAC name is 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid
PubChem CID67865050
Molecular FormulaC18H18ClFN2O6S
Molecular Weight444.87 g/mol
Exact Mass444.06
IUPAC Name2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(F)Oc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClFN2O6S/c19-13-3-7-15(8-4-13)29(26,27)22-10-9-12-1-5-14(6-2-12)28-17(20)18(25)21-11-16(23)24/h1-8,17,22H,9-11H2,(H,21,25)(H,23,24)
InChIKeyPKLRLEHMPXTESE-UHFFFAOYSA-N
XLogP1.74
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid (CID 67865050) is 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid is O=C(O)CNC(=O)C(F)Oc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid?
The InChIKey is PKLRLEHMPXTESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O6S/c19-13-3-7-15(8-4-13)29(26,27)22-10-9-12-1-5-14(6-2-12)28-17(20)18(25)21-11-16(23)24/h1-8,17,22H,9-11H2,(H,21,25)(H,23,24).
What are the key properties of 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid?
2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid has a molecular weight of 444.87 g/mol, XLogP of 1.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]acetic acid is sourced from PubChem (CID 67865050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).